dimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate

C17H13ClN2O7 — CID 1358921

IUPACdimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C17H13ClN2O7/c1-26-16(22)9-5-10(17(23)27-2)7-12(6-9)19-15(21)13-8-11(18)3-4-14(13)20(24)25/h3-8H,1-2H3,(H,19,21)
InChIKeyORHCKKBAYSNNFG-UHFFFAOYSA-N
MW392.75 g/mol
LogP3.07
Rot. Bonds5

About dimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate (PubChem CID 1358921) has the molecular formula C17H13ClN2O7 and a molecular weight of 392.75 g/mol. Its IUPAC name is dimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
PubChem CID1358921
Molecular FormulaC17H13ClN2O7
Molecular Weight392.75 g/mol
Exact Mass392.04
IUPAC Namedimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C17H13ClN2O7/c1-26-16(22)9-5-10(17(23)27-2)7-12(6-9)19-15(21)13-8-11(18)3-4-14(13)20(24)25/h3-8H,1-2H3,(H,19,21)
InChIKeyORHCKKBAYSNNFG-UHFFFAOYSA-N
XLogP3.07
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.75
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 47845357
5-chloro-N-(3,5-dichlorophenyl)-2-nitrobenzamide
CID 4556863
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938
dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 5094834
5-chloro-N-[4-[4-[(5-chloro-2-nitrobenzoyl)amino]phenoxy]phenyl]-2-nitrobenzamide
CID 4605334
dimethyl 5-[(4-chloro-2-fluorobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26586202
5-chloro-N-(3,4-difluorophenyl)-2-nitrobenzamide
CID 3462912
methyl N-[4-[(5-chloro-2-nitrobenzoyl)amino]phenyl]-N-methylcarbamate
CID 60578817
dimethyl 5-[(5-chloro-2-ethoxybenzoyl)amino]benzene-1,3-dicarboxylate
CID 17296382
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
5-chloro-N-(4-ethoxy-3-methoxyphenyl)-2-nitrobenzamide
CID 8530810
5-chloro-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684275

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate (CID 1358921) is dimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is ORHCKKBAYSNNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O7/c1-26-16(22)9-5-10(17(23)27-2)7-12(6-9)19-15(21)13-8-11(18)3-4-14(13)20(24)25/h3-8H,1-2H3,(H,19,21).
What are the key properties of dimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 392.75 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 1358921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).